REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3d5d_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.883 175.900 -0.028 0.000 1.272 3 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 3 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 4 R N 0.884 121.474 120.500 0.150 0.000 2.919 4 R HA 0.889 5.229 4.340 -0.000 0.000 0.260 4 R C -1.859 174.449 176.300 0.015 0.000 1.067 4 R CA -1.293 54.832 56.100 0.042 0.000 1.003 4 R CB 2.677 32.981 30.300 0.007 0.000 1.192 4 R HN 0.655 nan 8.270 nan 0.000 0.488 5 L N 1.643 122.832 121.223 -0.057 0.000 2.905 5 L HA 0.185 4.525 4.340 -0.000 0.000 0.260 5 L C -1.494 175.252 176.870 -0.207 0.000 0.933 5 L CA -0.717 54.067 54.840 -0.093 0.000 1.034 5 L CB 1.631 43.650 42.059 -0.067 0.000 1.550 5 L HN 0.419 nan 8.230 nan 0.000 0.480 6 K N 3.934 124.193 120.400 -0.234 0.000 2.166 6 K HA 0.456 4.776 4.320 -0.000 0.000 0.273 6 K C -0.080 176.041 176.600 -0.798 0.000 1.095 6 K CA 0.318 56.356 56.287 -0.414 0.000 0.985 6 K CB 0.469 32.777 32.500 -0.320 0.000 1.172 6 K HN 0.494 nan 8.250 nan 0.000 0.401 7 A N 4.469 126.875 122.820 -0.691 0.000 2.331 7 A HA 0.472 4.792 4.320 -0.000 0.000 0.283 7 A C -1.027 176.037 177.584 -0.866 0.000 1.142 7 A CA -0.416 51.159 52.037 -0.770 0.000 0.812 7 A CB 0.119 18.770 19.000 -0.582 0.000 1.074 7 A HN 0.651 nan 8.150 nan 0.000 0.497 8 Y N -0.104 119.854 120.300 -0.572 0.000 2.528 8 Y HA 0.512 5.062 4.550 -0.000 0.000 0.335 8 Y C -0.508 175.151 175.900 -0.401 0.000 1.093 8 Y CA -0.683 57.120 58.100 -0.495 0.000 1.134 8 Y CB 0.969 39.013 38.460 -0.692 0.000 1.253 8 Y HN 0.603 nan 8.280 nan 0.000 0.478 9 Y N 1.472 121.831 120.300 0.098 0.000 2.304 9 Y HA 0.349 4.899 4.550 -0.000 0.000 0.328 9 Y C 0.660 176.760 175.900 0.333 0.000 1.123 9 Y CA -0.355 57.842 58.100 0.161 0.000 1.218 9 Y CB 0.810 39.338 38.460 0.113 0.000 1.207 9 Y HN 0.469 nan 8.280 nan 0.000 0.495 10 R N 1.239 122.002 120.500 0.438 0.000 2.705 10 R HA 0.398 4.738 4.340 -0.000 0.000 0.246 10 R C -0.301 176.132 176.300 0.221 0.000 1.142 10 R CA -0.140 56.163 56.100 0.338 0.000 1.114 10 R CB 1.508 31.974 30.300 0.277 0.000 1.256 10 R HN 0.855 nan 8.270 nan 0.000 0.536 11 E N -1.160 119.117 120.200 0.128 0.000 3.040 11 E HA 0.167 4.517 4.350 -0.000 0.000 0.286 11 E C -0.266 176.364 176.600 0.050 0.000 1.136 11 E CA 0.489 56.944 56.400 0.092 0.000 2.027 11 E CB -0.202 29.548 29.700 0.083 0.000 2.092 11 E HN 0.628 nan 8.360 nan 0.000 1.029 12 G N 1.129 109.945 108.800 0.027 0.000 4.331 12 G HA2 0.390 4.350 3.960 -0.000 0.000 0.299 12 G HA3 0.390 4.350 3.960 -0.000 0.000 0.299 12 G C -0.734 174.157 174.900 -0.014 0.000 1.158 12 G CA -0.295 44.810 45.100 0.008 0.000 0.916 12 G HN -0.023 nan 8.290 nan 0.000 0.553 13 E N 0.811 120.992 120.200 -0.032 0.000 2.313 13 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 13 E C 0.006 176.572 176.600 -0.057 0.000 1.038 13 E CA -0.281 56.078 56.400 -0.069 0.000 0.863 13 E CB 1.257 30.870 29.700 -0.144 0.000 1.060 13 E HN 0.106 nan 8.360 nan 0.000 0.402 14 K N 4.195 124.560 120.400 -0.058 0.000 2.363 14 K HA 0.067 4.387 4.320 -0.000 0.000 0.289 14 K C -1.849 174.721 176.600 -0.050 0.000 1.063 14 K CA -1.168 55.093 56.287 -0.044 0.000 0.967 14 K CB 0.420 32.897 32.500 -0.039 0.000 0.987 14 K HN 0.281 nan 8.250 nan 0.000 0.473 15 P HA -0.263 nan 4.420 nan 0.000 0.217 15 P C 1.185 178.469 177.300 -0.027 0.000 1.148 15 P CA 1.306 64.391 63.100 -0.025 0.000 0.828 15 P CB 0.249 31.947 31.700 -0.004 0.000 0.783 16 S N -0.566 115.119 115.700 -0.026 0.000 2.348 16 S HA 0.014 4.484 4.470 -0.000 0.000 0.219 16 S C 2.149 176.732 174.600 -0.029 0.000 1.033 16 S CA 0.858 59.044 58.200 -0.024 0.000 0.974 16 S CB -1.479 61.709 63.200 -0.020 0.000 0.868 16 S HN 0.097 nan 8.310 nan 0.000 0.459 17 A N 1.250 124.050 122.820 -0.034 0.000 2.121 17 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 17 A C 2.130 179.684 177.584 -0.050 0.000 1.154 17 A CA 1.113 53.128 52.037 -0.038 0.000 0.679 17 A CB -0.744 18.233 19.000 -0.038 0.000 0.795 17 A HN 0.486 nan 8.150 nan 0.000 0.458 18 L N 0.100 121.285 121.223 -0.065 0.000 2.056 18 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 18 L C 2.455 179.288 176.870 -0.061 0.000 1.078 18 L CA 1.865 56.649 54.840 -0.093 0.000 0.749 18 L CB -0.519 41.463 42.059 -0.128 0.000 0.901 18 L HN 0.393 nan 8.230 nan 0.000 0.433 19 R N -0.792 119.684 120.500 -0.039 0.000 2.096 19 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 19 R C 2.243 178.534 176.300 -0.016 0.000 1.127 19 R CA 1.534 57.621 56.100 -0.022 0.000 0.968 19 R CB -0.530 29.759 30.300 -0.018 0.000 0.861 19 R HN 0.363 nan 8.270 nan 0.000 0.440 20 R N 0.799 121.287 120.500 -0.020 0.000 2.117 20 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 20 R C 2.420 178.712 176.300 -0.014 0.000 1.143 20 R CA 1.510 57.600 56.100 -0.015 0.000 0.968 20 R CB -0.532 29.756 30.300 -0.019 0.000 0.863 20 R HN 0.254 nan 8.270 nan 0.000 0.444 21 A N -0.067 122.739 122.820 -0.024 0.000 1.845 21 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 21 A C 1.744 179.326 177.584 -0.003 0.000 1.195 21 A CA 1.831 53.855 52.037 -0.022 0.000 0.616 21 A CB -0.450 18.523 19.000 -0.044 0.000 0.832 21 A HN 0.511 nan 8.150 nan 0.000 0.443 22 G N -2.707 106.096 108.800 0.005 0.000 3.216 22 G HA2 0.059 4.019 3.960 -0.000 0.000 0.221 22 G HA3 0.059 4.019 3.960 -0.000 0.000 0.221 22 G C -0.277 174.659 174.900 0.059 0.000 0.949 22 G CA -0.158 44.959 45.100 0.030 0.000 0.952 22 G HN 0.268 nan 8.290 nan 0.000 0.657 23 K N 0.380 120.813 120.400 0.055 0.000 2.164 23 K HA 0.656 4.976 4.320 -0.000 0.000 0.258 23 K C -0.869 175.777 176.600 0.077 0.000 0.951 23 K CA -1.011 55.353 56.287 0.128 0.000 0.844 23 K CB 2.558 35.179 32.500 0.201 0.000 1.099 23 K HN 0.171 nan 8.250 nan 0.000 0.435 24 L N 5.457 126.726 121.223 0.078 0.000 2.255 24 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 24 L C -2.275 174.585 176.870 -0.016 0.000 1.046 24 L CA -1.834 52.979 54.840 -0.045 0.000 0.816 24 L CB 0.721 42.652 42.059 -0.213 0.000 1.197 24 L HN 0.365 nan 8.230 nan 0.000 0.427 25 P HA 0.391 nan 4.420 nan 0.000 0.270 25 P C -0.224 177.008 177.300 -0.114 0.000 1.227 25 P CA 0.046 63.160 63.100 0.024 0.000 0.788 25 P CB 0.880 32.607 31.700 0.045 0.000 0.926 26 G N -1.326 107.431 108.800 -0.072 0.000 2.320 26 G HA2 0.410 4.370 3.960 -0.000 0.000 0.297 26 G HA3 0.410 4.370 3.960 -0.000 0.000 0.297 26 G C -2.156 172.765 174.900 0.035 0.000 1.344 26 G CA -0.498 44.378 45.100 -0.374 0.000 0.851 26 G HN 0.449 nan 8.290 nan 0.000 0.567 27 V N 0.895 120.874 119.914 0.109 0.000 2.808 27 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 27 V C 0.154 176.494 176.094 0.411 0.000 1.099 27 V CA -0.617 61.854 62.300 0.285 0.000 0.920 27 V CB 1.838 33.852 31.823 0.318 0.000 1.014 27 V HN 1.117 nan 8.190 nan 0.000 0.425 28 M N 4.975 124.783 119.600 0.345 0.000 2.363 28 M HA 0.929 5.409 4.480 -0.000 0.000 0.343 28 M C -1.154 175.351 176.300 0.341 0.000 1.165 28 M CA -0.382 55.097 55.300 0.298 0.000 1.046 28 M CB 1.736 34.396 32.600 0.100 0.000 1.648 28 M HN 0.790 nan 8.290 nan 0.000 0.452 29 Y N 0.187 120.578 120.300 0.151 0.000 2.638 29 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 29 Y C -1.895 174.095 175.900 0.150 0.000 1.182 29 Y CA -1.283 56.899 58.100 0.137 0.000 1.102 29 Y CB 0.600 39.153 38.460 0.154 0.000 1.343 29 Y HN 0.961 nan 8.280 nan 0.000 0.463 30 N N 1.177 119.994 118.700 0.194 0.000 3.379 30 N HA 0.328 5.068 4.740 -0.000 0.000 0.350 30 N C 0.439 176.094 175.510 0.241 0.000 1.553 30 N CA -0.630 52.482 53.050 0.103 0.000 0.712 30 N CB 0.489 38.847 38.487 -0.215 0.000 1.880 30 N HN 0.870 nan 8.380 nan 0.000 0.648 31 R N -1.417 119.144 120.500 0.100 0.000 2.303 31 R HA -0.023 4.317 4.340 -0.000 0.000 0.225 31 R C 0.145 176.241 176.300 -0.339 0.000 1.114 31 R CA 1.456 57.483 56.100 -0.122 0.000 1.007 31 R CB -0.659 29.462 30.300 -0.299 0.000 0.861 31 R HN 0.541 nan 8.270 nan 0.000 0.471 32 H N -1.175 117.974 119.070 0.132 0.000 3.398 32 H HA 0.270 4.826 4.556 -0.000 0.000 0.260 32 H C -0.497 174.896 175.328 0.108 0.000 1.189 32 H CA -0.514 55.594 56.048 0.099 0.000 1.145 32 H CB 0.667 30.470 29.762 0.067 0.000 1.599 32 H HN 0.069 nan 8.280 nan 0.000 0.615 33 L N 1.505 122.860 121.223 0.221 0.000 2.319 33 L HA 0.502 4.842 4.340 -0.000 0.000 0.267 33 L C -0.372 176.642 176.870 0.241 0.000 1.011 33 L CA -0.443 54.522 54.840 0.207 0.000 0.818 33 L CB 1.906 44.071 42.059 0.176 0.000 1.316 33 L HN 0.084 nan 8.230 nan 0.000 0.432 34 N N 2.665 121.488 118.700 0.205 0.000 3.357 34 N HA 0.198 4.938 4.740 -0.000 0.000 0.206 34 N C -1.825 173.780 175.510 0.159 0.000 1.458 34 N CA -0.387 52.767 53.050 0.173 0.000 0.776 34 N CB 0.791 39.330 38.487 0.087 0.000 1.626 34 N HN 0.506 nan 8.380 nan 0.000 0.644 35 R N 2.075 122.688 120.500 0.188 0.000 2.513 35 R HA 0.355 4.695 4.340 -0.000 0.000 0.301 35 R C -0.330 176.065 176.300 0.159 0.000 0.968 35 R CA -0.556 55.652 56.100 0.180 0.000 0.872 35 R CB 1.595 32.011 30.300 0.193 0.000 1.177 35 R HN 0.387 nan 8.270 nan 0.000 0.444 36 K N 2.186 122.686 120.400 0.167 0.000 2.447 36 K HA 0.170 4.490 4.320 -0.000 0.000 0.281 36 K C 0.568 177.262 176.600 0.157 0.000 1.031 36 K CA 0.022 56.408 56.287 0.166 0.000 1.019 36 K CB 0.521 33.119 32.500 0.163 0.000 0.918 36 K HN 0.423 nan 8.250 nan 0.000 0.476 37 V N 0.381 120.385 119.914 0.151 0.000 3.076 37 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 37 V C -1.504 174.751 176.094 0.268 0.000 1.346 37 V CA -1.076 61.286 62.300 0.104 0.000 1.056 37 V CB 1.467 33.227 31.823 -0.105 0.000 1.093 37 V HN 0.869 nan 8.190 nan 0.000 0.468 38 Y N -0.804 119.517 120.300 0.035 0.000 2.638 38 Y HA 0.829 5.379 4.550 -0.000 0.000 0.334 38 Y C -1.112 174.851 175.900 0.105 0.000 1.182 38 Y CA -0.581 57.555 58.100 0.059 0.000 1.102 38 Y CB 0.668 39.172 38.460 0.073 0.000 1.343 38 Y HN 1.351 nan 8.280 nan 0.000 0.463 39 V N -1.459 118.530 119.914 0.126 0.000 3.139 39 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 39 V C -1.104 175.131 176.094 0.235 0.000 1.260 39 V CA -0.675 61.676 62.300 0.084 0.000 1.064 39 V CB 1.946 33.801 31.823 0.053 0.000 1.160 39 V HN 0.931 nan 8.190 nan 0.000 0.470 40 D N -0.438 120.096 120.400 0.224 0.000 2.210 40 D HA 0.419 5.058 4.640 -0.000 0.000 0.249 40 D C 1.048 177.454 176.300 0.177 0.000 1.078 40 D CA -0.190 53.938 54.000 0.212 0.000 0.875 40 D CB 1.816 42.742 40.800 0.209 0.000 1.175 40 D HN 0.609 nan 8.370 nan 0.000 0.440 41 L N 3.171 124.475 121.223 0.134 0.000 1.970 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 41 L C 2.530 179.494 176.870 0.157 0.000 1.071 41 L CA 1.029 55.942 54.840 0.123 0.000 0.751 41 L CB -0.575 41.531 42.059 0.078 0.000 0.889 41 L HN 0.364 nan 8.230 nan 0.000 0.432 42 V N -0.157 119.830 119.914 0.121 0.000 2.332 42 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 42 V C 2.346 178.507 176.094 0.112 0.000 1.055 42 V CA 2.024 64.386 62.300 0.103 0.000 1.038 42 V CB -0.220 31.649 31.823 0.077 0.000 0.651 42 V HN 0.497 nan 8.190 nan 0.000 0.450 43 E N -0.555 119.722 120.200 0.128 0.000 2.007 43 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 43 E C 2.056 178.738 176.600 0.137 0.000 0.999 43 E CA 1.756 58.225 56.400 0.115 0.000 0.811 43 E CB -0.454 29.315 29.700 0.115 0.000 0.762 43 E HN 0.690 nan 8.360 nan 0.000 0.450 44 F N 2.444 122.425 119.950 0.053 0.000 2.192 44 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 44 F C 1.906 177.759 175.800 0.087 0.000 1.079 44 F CA 1.773 59.814 58.000 0.069 0.000 1.303 44 F CB -0.084 38.947 39.000 0.051 0.000 1.024 44 F HN -0.023 nan 8.300 nan 0.000 0.494 45 D N 0.419 120.956 120.400 0.229 0.000 2.088 45 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 45 D C 2.120 178.435 176.300 0.025 0.000 0.992 45 D CA 1.779 55.868 54.000 0.148 0.000 0.831 45 D CB -0.180 40.702 40.800 0.136 0.000 0.973 45 D HN 0.295 nan 8.370 nan 0.000 0.447 46 K N -0.367 120.039 120.400 0.010 0.000 2.217 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 46 K C 2.110 178.644 176.600 -0.110 0.000 1.051 46 K CA 0.336 56.604 56.287 -0.032 0.000 0.952 46 K CB 0.242 32.738 32.500 -0.007 0.000 0.736 46 K HN 0.057 nan 8.250 nan 0.000 0.453 47 V N 0.464 120.293 119.914 -0.142 0.000 2.379 47 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 47 V C 1.773 177.638 176.094 -0.382 0.000 1.044 47 V CA 1.434 63.579 62.300 -0.258 0.000 1.036 47 V CB -0.352 31.367 31.823 -0.173 0.000 0.664 47 V HN 0.222 nan 8.190 nan 0.000 0.453 48 F N 0.374 119.978 119.950 -0.577 0.000 2.456 48 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 48 F C 2.527 178.126 175.800 -0.333 0.000 1.104 48 F CA 0.788 58.428 58.000 -0.599 0.000 1.435 48 F CB -0.045 38.339 39.000 -1.027 0.000 1.078 48 F HN -0.053 nan 8.300 nan 0.000 0.546 49 R N 0.428 120.805 120.500 -0.206 0.000 2.094 49 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 49 R C 2.035 178.196 176.300 -0.231 0.000 1.137 49 R CA 1.771 57.771 56.100 -0.167 0.000 0.943 49 R CB -0.987 29.262 30.300 -0.084 0.000 0.850 49 R HN 0.339 nan 8.270 nan 0.000 0.433 50 Q N -0.257 119.381 119.800 -0.270 0.000 1.961 50 Q HA 0.089 4.429 4.340 -0.000 0.000 0.197 50 Q C 2.168 178.006 176.000 -0.270 0.000 0.977 50 Q CA 1.792 57.454 55.803 -0.236 0.000 0.830 50 Q CB -0.607 27.978 28.738 -0.255 0.000 0.896 50 Q HN 0.363 nan 8.270 nan 0.000 0.437 51 A N 0.713 123.183 122.820 -0.584 0.000 1.903 51 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 51 A C 1.322 178.776 177.584 -0.217 0.000 1.191 51 A CA 2.185 54.022 52.037 -0.333 0.000 0.638 51 A CB -1.196 17.502 19.000 -0.503 0.000 0.823 51 A HN 0.644 nan 8.150 nan 0.000 0.451 52 S N -1.017 114.214 115.700 -0.782 0.000 3.469 52 S HA -0.258 4.212 4.470 -0.000 0.000 0.628 52 S C 0.142 174.246 174.600 -0.826 0.000 2.687 52 S CA 1.352 58.815 58.200 -1.229 0.000 3.829 52 S CB -1.773 61.090 63.200 -0.562 0.000 0.258 52 S HN 1.757 nan 8.310 nan 0.000 1.222 53 I N -1.236 118.940 120.570 -0.657 0.000 3.064 53 I HA 0.622 4.792 4.170 -0.000 0.000 0.340 53 I C 0.533 176.274 176.117 -0.627 0.000 1.405 53 I CA -0.455 60.591 61.300 -0.424 0.000 0.912 53 I CB 0.150 37.990 38.000 -0.268 0.000 1.993 53 I HN 0.625 nan 8.210 nan 0.000 0.547 54 H N -0.792 118.170 119.070 -0.179 0.000 3.580 54 H HA 0.360 4.916 4.556 -0.000 0.000 0.245 54 H C 0.294 175.435 175.328 -0.311 0.000 1.015 54 H CA 0.143 56.027 56.048 -0.274 0.000 1.113 54 H CB 0.570 30.059 29.762 -0.456 0.000 1.469 54 H HN 0.387 nan 8.280 nan 0.000 0.554 55 H N 0.546 119.725 119.070 0.181 0.000 2.748 55 H HA 0.476 5.032 4.556 -0.000 0.000 0.315 55 H C -0.081 175.336 175.328 0.149 0.000 1.429 55 H CA -0.808 55.340 56.048 0.165 0.000 1.444 55 H CB 1.581 31.473 29.762 0.217 0.000 1.827 55 H HN -0.188 nan 8.280 nan 0.000 0.754 56 V N 1.947 122.027 119.914 0.278 0.000 2.435 56 V HA 0.181 4.301 4.120 -0.000 0.000 0.290 56 V C -0.140 176.075 176.094 0.201 0.000 1.030 56 V CA -0.593 61.822 62.300 0.191 0.000 0.881 56 V CB 1.208 33.099 31.823 0.115 0.000 0.983 56 V HN 0.372 nan 8.190 nan 0.000 0.445 57 I N 5.055 125.743 120.570 0.195 0.000 2.371 57 I HA 0.293 4.463 4.170 -0.000 0.000 0.282 57 I C 0.112 176.266 176.117 0.063 0.000 1.031 57 I CA -0.153 61.252 61.300 0.175 0.000 1.180 57 I CB 1.526 39.657 38.000 0.218 0.000 1.336 57 I HN 0.295 nan 8.210 nan 0.000 0.467 58 V N 7.181 127.109 119.914 0.023 0.000 2.599 58 V HA 0.056 4.176 4.120 -0.000 0.000 0.300 58 V C 0.393 176.427 176.094 -0.100 0.000 1.034 58 V CA 0.004 62.279 62.300 -0.040 0.000 1.115 58 V CB 0.585 32.386 31.823 -0.037 0.000 0.934 58 V HN 0.422 nan 8.190 nan 0.000 0.485 59 L N 5.197 126.318 121.223 -0.169 0.000 2.276 59 L HA 0.409 4.749 4.340 -0.000 0.000 0.286 59 L C 0.435 177.178 176.870 -0.212 0.000 1.024 59 L CA -0.346 54.337 54.840 -0.261 0.000 0.826 59 L CB 1.095 42.899 42.059 -0.425 0.000 1.211 59 L HN 0.547 nan 8.230 nan 0.000 0.422 60 E N 5.171 125.254 120.200 -0.196 0.000 1.865 60 E HA 0.230 4.580 4.350 -0.000 0.000 0.269 60 E C -0.260 176.225 176.600 -0.192 0.000 1.177 60 E CA -0.191 56.116 56.400 -0.155 0.000 0.932 60 E CB 0.508 30.137 29.700 -0.118 0.000 1.066 60 E HN 0.476 nan 8.360 nan 0.000 0.405 61 L N 3.628 124.758 121.223 -0.154 0.000 2.464 61 L HA 0.082 4.422 4.340 -0.000 0.000 0.264 61 L C -1.098 175.773 176.870 0.001 0.000 1.199 61 L CA -1.503 53.275 54.840 -0.104 0.000 0.818 61 L CB 0.005 42.064 42.059 0.000 0.000 1.102 61 L HN 0.176 nan 8.230 nan 0.000 0.473 62 P HA -0.152 nan 4.420 nan 0.000 0.218 62 P C 0.471 177.817 177.300 0.076 0.000 1.146 62 P CA 1.029 64.183 63.100 0.090 0.000 0.813 62 P CB 0.083 31.874 31.700 0.151 0.000 0.778 63 D N -1.381 119.089 120.400 0.116 0.000 2.384 63 D HA -0.001 4.639 4.640 -0.000 0.000 0.222 63 D C 1.717 178.040 176.300 0.039 0.000 0.976 63 D CA 1.410 55.452 54.000 0.070 0.000 0.915 63 D CB -0.847 40.017 40.800 0.107 0.000 0.896 63 D HN 0.178 nan 8.370 nan 0.000 0.523 64 G N 0.489 109.306 108.800 0.028 0.000 2.162 64 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 64 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 64 G C 0.139 175.038 174.900 -0.002 0.000 0.976 64 G CA -0.094 45.009 45.100 0.005 0.000 0.655 64 G HN 0.402 nan 8.290 nan 0.000 0.533 65 Q N 1.125 120.930 119.800 0.008 0.000 2.296 65 Q HA 0.417 4.757 4.340 -0.000 0.000 0.263 65 Q C 0.426 176.406 176.000 -0.033 0.000 1.026 65 Q CA 0.469 56.271 55.803 -0.002 0.000 0.912 65 Q CB 0.850 29.603 28.738 0.024 0.000 1.198 65 Q HN 0.574 nan 8.270 nan 0.000 0.407 66 S N 3.257 118.936 115.700 -0.035 0.000 2.473 66 S HA 0.343 4.813 4.470 -0.000 0.000 0.312 66 S C -0.360 174.209 174.600 -0.052 0.000 1.087 66 S CA -0.769 57.401 58.200 -0.049 0.000 1.077 66 S CB 0.147 63.323 63.200 -0.040 0.000 1.065 66 S HN 0.321 nan 8.310 nan 0.000 0.510 67 L N 4.961 126.141 121.223 -0.073 0.000 2.275 67 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 67 L C -2.095 174.732 176.870 -0.073 0.000 1.046 67 L CA -2.261 52.535 54.840 -0.075 0.000 0.805 67 L CB 0.891 42.895 42.059 -0.091 0.000 1.193 67 L HN 0.418 nan 8.230 nan 0.000 0.426 68 P HA 0.067 nan 4.420 nan 0.000 0.256 68 P C -0.391 176.880 177.300 -0.048 0.000 1.688 68 P CA -0.162 62.913 63.100 -0.042 0.000 1.162 68 P CB -0.368 31.306 31.700 -0.043 0.000 1.870 69 T N 1.429 115.974 114.554 -0.015 0.000 2.918 69 T HA 0.760 5.110 4.350 -0.000 0.000 0.286 69 T C -0.183 174.611 174.700 0.158 0.000 1.026 69 T CA -0.854 61.269 62.100 0.038 0.000 1.031 69 T CB 1.373 70.267 68.868 0.044 0.000 1.046 69 T HN 0.211 nan 8.240 nan 0.000 0.479 70 L N -0.060 121.291 121.223 0.213 0.000 2.493 70 L HA 0.665 5.005 4.340 -0.000 0.000 0.265 70 L C -0.602 176.397 176.870 0.216 0.000 0.954 70 L CA -1.657 53.330 54.840 0.245 0.000 0.844 70 L CB 1.854 44.023 42.059 0.184 0.000 1.302 70 L HN 0.417 nan 8.230 nan 0.000 0.405 71 V N 3.019 123.042 119.914 0.181 0.000 2.442 71 V HA 0.003 4.123 4.120 -0.000 0.000 0.272 71 V C 1.602 177.688 176.094 -0.013 0.000 0.989 71 V CA 0.063 62.337 62.300 -0.044 0.000 1.123 71 V CB -0.144 31.657 31.823 -0.038 0.000 1.008 71 V HN 0.804 nan 8.190 nan 0.000 0.469 72 R N 2.839 123.324 120.500 -0.025 0.000 2.235 72 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 72 R C 0.650 176.926 176.300 -0.040 0.000 1.059 72 R CA 0.743 56.831 56.100 -0.019 0.000 0.997 72 R CB 0.002 30.279 30.300 -0.039 0.000 0.884 72 R HN 0.881 nan 8.270 nan 0.000 0.462 73 Q N -0.983 118.783 119.800 -0.056 0.000 2.574 73 Q HA 0.219 4.559 4.340 -0.000 0.000 0.265 73 Q C -2.040 173.913 176.000 -0.078 0.000 0.975 73 Q CA -0.437 55.338 55.803 -0.047 0.000 0.923 73 Q CB 1.970 30.711 28.738 0.005 0.000 1.518 73 Q HN -0.098 nan 8.270 nan 0.000 0.401 74 V N 3.228 123.098 119.914 -0.072 0.000 2.531 74 V HA 0.455 4.574 4.120 -0.000 0.000 0.301 74 V C -0.838 175.231 176.094 -0.041 0.000 1.034 74 V CA -0.947 61.294 62.300 -0.099 0.000 0.865 74 V CB 1.968 33.706 31.823 -0.142 0.000 0.995 74 V HN 0.671 nan 8.190 nan 0.000 0.424 75 N N 4.623 123.317 118.700 -0.010 0.000 2.437 75 N HA 0.452 5.192 4.740 -0.000 0.000 0.243 75 N C -0.803 174.696 175.510 -0.019 0.000 1.041 75 N CA -0.364 52.684 53.050 -0.002 0.000 0.940 75 N CB 1.108 39.608 38.487 0.020 0.000 1.133 75 N HN 0.449 nan 8.380 nan 0.000 0.506 76 L N 1.310 122.523 121.223 -0.017 0.000 2.281 76 L HA 0.214 4.554 4.340 -0.000 0.000 0.285 76 L C 0.762 177.627 176.870 -0.009 0.000 1.074 76 L CA -0.639 54.194 54.840 -0.012 0.000 0.817 76 L CB 0.155 42.213 42.059 -0.001 0.000 1.168 76 L HN 0.349 nan 8.230 nan 0.000 0.434 77 D N 3.562 123.956 120.400 -0.009 0.000 2.401 77 D HA 0.057 4.697 4.640 -0.000 0.000 0.254 77 D C 0.322 176.620 176.300 -0.003 0.000 1.192 77 D CA -0.062 53.934 54.000 -0.007 0.000 0.885 77 D CB 0.708 41.504 40.800 -0.007 0.000 1.147 77 D HN 0.189 nan 8.370 nan 0.000 0.478 78 K N 2.701 123.098 120.400 -0.005 0.000 2.343 78 K HA 0.139 4.459 4.320 -0.000 0.000 0.250 78 K C 0.268 176.867 176.600 -0.001 0.000 1.087 78 K CA -0.381 55.905 56.287 -0.002 0.000 0.853 78 K CB -0.094 32.404 32.500 -0.004 0.000 1.133 78 K HN 0.677 nan 8.250 nan 0.000 0.509 79 R N 0.925 121.425 120.500 -0.001 0.000 2.873 79 R HA -0.223 4.117 4.340 -0.000 0.000 0.281 79 R C -1.104 175.198 176.300 0.002 0.000 0.933 79 R CA 0.787 56.887 56.100 0.000 0.000 0.712 79 R CB -1.088 29.211 30.300 -0.002 0.000 1.780 79 R HN 0.709 nan 8.270 nan 0.000 0.488 80 R N 0.729 121.231 120.500 0.004 0.000 2.080 80 R HA -0.184 4.156 4.340 -0.000 0.000 0.362 80 R C -0.371 175.934 176.300 0.009 0.000 1.156 80 R CA 1.126 57.230 56.100 0.007 0.000 0.964 80 R CB -0.167 30.137 30.300 0.007 0.000 2.865 80 R HN 0.706 nan 8.270 nan 0.000 0.490 81 R N 3.318 123.825 120.500 0.011 0.000 2.538 81 R HA 0.032 4.372 4.340 -0.000 0.000 0.273 81 R C 0.059 176.369 176.300 0.018 0.000 0.967 81 R CA 0.380 56.489 56.100 0.015 0.000 1.101 81 R CB 0.556 30.867 30.300 0.019 0.000 0.908 81 R HN 0.623 nan 8.270 nan 0.000 0.411 82 R N 2.821 123.330 120.500 0.016 0.000 2.979 82 R HA 0.160 4.500 4.340 -0.000 0.000 0.245 82 R C -2.953 173.348 176.300 0.002 0.000 1.104 82 R CA -1.653 54.457 56.100 0.017 0.000 1.056 82 R CB 1.922 32.230 30.300 0.013 0.000 1.265 82 R HN 0.597 nan 8.270 nan 0.000 0.470 83 P HA 0.047 nan 4.420 nan 0.000 0.266 83 P C -0.462 176.794 177.300 -0.073 0.000 1.215 83 P CA 0.316 63.385 63.100 -0.052 0.000 0.763 83 P CB 1.116 32.772 31.700 -0.073 0.000 0.806 84 E N 1.465 121.629 120.200 -0.060 0.000 2.094 84 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 84 E C 0.604 177.181 176.600 -0.037 0.000 0.950 84 E CA 0.390 56.768 56.400 -0.037 0.000 0.842 84 E CB 0.202 29.899 29.700 -0.005 0.000 0.816 84 E HN 0.596 nan 8.360 nan 0.000 0.465 85 H N -0.146 118.839 119.070 -0.142 0.000 2.731 85 H HA 0.503 5.059 4.556 -0.000 0.000 0.368 85 H C -1.446 173.739 175.328 -0.238 0.000 1.168 85 H CA -0.630 55.325 56.048 -0.155 0.000 1.181 85 H CB 1.741 31.444 29.762 -0.099 0.000 1.743 85 H HN -0.135 nan 8.280 nan 0.000 0.547 86 V N 3.514 122.802 119.914 -1.042 0.000 2.760 86 V HA 0.168 4.288 4.120 -0.000 0.000 0.309 86 V C -0.581 175.016 176.094 -0.827 0.000 1.077 86 V CA -0.929 60.875 62.300 -0.827 0.000 0.910 86 V CB 2.051 33.313 31.823 -0.934 0.000 1.008 86 V HN 0.758 nan 8.190 nan 0.000 0.424 87 D N 2.156 122.262 120.400 -0.490 0.000 2.277 87 D HA 0.611 5.251 4.640 -0.000 0.000 0.250 87 D C -0.960 174.999 176.300 -0.568 0.000 1.032 87 D CA 0.028 53.902 54.000 -0.210 0.000 0.947 87 D CB 1.792 42.654 40.800 0.102 0.000 1.159 87 D HN 0.396 nan 8.370 nan 0.000 0.460 88 F N 1.400 121.336 119.950 -0.022 0.000 2.959 88 F HA 0.209 4.736 4.527 -0.000 0.000 0.379 88 F C -0.406 175.273 175.800 -0.201 0.000 1.215 88 F CA -0.961 56.998 58.000 -0.069 0.000 1.190 88 F CB 0.756 39.725 39.000 -0.052 0.000 1.574 88 F HN 0.160 nan 8.300 nan 0.000 0.575 89 F N 3.866 123.679 119.950 -0.229 0.000 2.471 89 F HA 0.492 5.019 4.527 -0.000 0.000 0.365 89 F C -0.089 175.642 175.800 -0.114 0.000 1.095 89 F CA -0.510 57.289 58.000 -0.334 0.000 1.174 89 F CB 0.452 39.293 39.000 -0.266 0.000 1.105 89 F HN -0.027 nan 8.300 nan 0.000 0.535 90 V N 7.434 126.945 119.914 -0.672 0.000 2.607 90 V HA 0.223 4.343 4.120 -0.000 0.000 0.289 90 V C 0.499 176.139 176.094 -0.757 0.000 1.053 90 V CA -0.683 61.312 62.300 -0.509 0.000 0.996 90 V CB 1.273 32.922 31.823 -0.289 0.000 0.995 90 V HN 0.669 nan 8.190 nan 0.000 0.476 91 L N 2.517 123.507 121.223 -0.387 0.000 2.376 91 L HA 0.649 4.989 4.340 -0.000 0.000 0.267 91 L C 0.617 177.397 176.870 -0.151 0.000 1.035 91 L CA -0.196 54.484 54.840 -0.268 0.000 0.800 91 L CB 1.830 43.827 42.059 -0.104 0.000 1.290 91 L HN 0.818 nan 8.230 nan 0.000 0.462 92 S N -0.734 114.920 115.700 -0.075 0.000 3.865 92 S HA 0.120 4.590 4.470 -0.000 0.000 0.182 92 S C -0.286 174.311 174.600 -0.006 0.000 1.141 92 S CA 0.078 58.260 58.200 -0.031 0.000 1.257 92 S CB 0.291 63.487 63.200 -0.006 0.000 1.779 92 S HN 0.862 nan 8.310 nan 0.000 0.816 93 D N 1.122 121.530 120.400 0.012 0.000 2.520 93 D HA 0.096 4.736 4.640 -0.000 0.000 0.223 93 D C 0.033 176.350 176.300 0.029 0.000 1.186 93 D CA -0.173 53.838 54.000 0.018 0.000 0.821 93 D CB -0.136 40.674 40.800 0.017 0.000 1.072 93 D HN 0.383 nan 8.370 nan 0.000 0.518 94 E N 2.062 122.285 120.200 0.039 0.000 2.283 94 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 94 E C -2.306 174.330 176.600 0.059 0.000 1.027 94 E CA -2.241 54.190 56.400 0.051 0.000 0.843 94 E CB 0.575 30.314 29.700 0.066 0.000 1.062 94 E HN -0.003 nan 8.360 nan 0.000 0.401 95 P HA -0.044 nan 4.420 nan 0.000 0.261 95 P C -0.349 176.998 177.300 0.078 0.000 1.183 95 P CA 0.015 63.148 63.100 0.055 0.000 0.761 95 P CB 0.862 32.586 31.700 0.040 0.000 0.785 96 V N 3.469 123.440 119.914 0.094 0.000 2.769 96 V HA 0.309 4.429 4.120 -0.000 0.000 0.312 96 V C -0.159 175.994 176.094 0.098 0.000 1.061 96 V CA -0.817 61.562 62.300 0.133 0.000 0.931 96 V CB 2.199 34.161 31.823 0.231 0.000 1.010 96 V HN 0.395 nan 8.190 nan 0.000 0.433 97 E N 5.651 125.898 120.200 0.079 0.000 2.318 97 E HA 0.791 5.141 4.350 -0.000 0.000 0.265 97 E C -0.257 176.399 176.600 0.094 0.000 1.069 97 E CA -0.093 56.343 56.400 0.059 0.000 0.893 97 E CB 1.362 31.079 29.700 0.029 0.000 1.076 97 E HN 0.792 nan 8.360 nan 0.000 0.414 98 M N -1.368 118.295 119.600 0.106 0.000 3.043 98 M HA 0.340 4.820 4.480 -0.000 0.000 0.264 98 M C -1.709 174.721 176.300 0.218 0.000 0.969 98 M CA -0.886 54.529 55.300 0.192 0.000 0.785 98 M CB 0.989 33.688 32.600 0.166 0.000 1.634 98 M HN 0.376 nan 8.290 nan 0.000 0.560 99 Y N 1.660 122.006 120.300 0.076 0.000 2.436 99 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 99 Y C 0.342 176.370 175.900 0.214 0.000 1.008 99 Y CA -0.877 57.302 58.100 0.131 0.000 1.241 99 Y CB 1.162 39.703 38.460 0.135 0.000 1.153 99 Y HN 0.516 nan 8.280 nan 0.000 0.521 100 V N 3.211 123.247 119.914 0.204 0.000 2.472 100 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 100 V C -2.740 173.340 176.094 -0.024 0.000 1.037 100 V CA -3.285 59.076 62.300 0.101 0.000 0.908 100 V CB 1.292 33.133 31.823 0.031 0.000 0.985 100 V HN 0.455 nan 8.190 nan 0.000 0.454 101 P HA 0.365 nan 4.420 nan 0.000 0.269 101 P C -0.869 176.355 177.300 -0.127 0.000 1.215 101 P CA 0.012 62.910 63.100 -0.336 0.000 0.780 101 P CB 0.417 31.906 31.700 -0.352 0.000 0.898 102 L N 2.484 123.604 121.223 -0.172 0.000 2.406 102 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 102 L C 0.406 177.029 176.870 -0.412 0.000 0.980 102 L CA -0.528 54.144 54.840 -0.280 0.000 0.831 102 L CB 1.966 43.775 42.059 -0.416 0.000 1.253 102 L HN 0.186 nan 8.230 nan 0.000 0.406 103 R N 3.407 123.706 120.500 -0.334 0.000 2.230 103 R HA 0.310 4.650 4.340 -0.000 0.000 0.337 103 R C -1.041 175.080 176.300 -0.299 0.000 1.063 103 R CA -0.530 55.363 56.100 -0.345 0.000 0.935 103 R CB 0.546 30.531 30.300 -0.525 0.000 1.121 103 R HN 0.340 nan 8.270 nan 0.000 0.486 104 F N 2.700 122.614 119.950 -0.060 0.000 2.613 104 F HA 0.056 4.583 4.527 -0.000 0.000 0.341 104 F C 0.745 176.521 175.800 -0.040 0.000 1.288 104 F CA -0.148 57.831 58.000 -0.035 0.000 1.103 104 F CB 0.343 39.326 39.000 -0.030 0.000 1.423 104 F HN 0.107 nan 8.300 nan 0.000 0.651 105 V N 3.397 123.358 119.914 0.077 0.000 2.459 105 V HA 0.969 5.089 4.120 -0.000 0.000 0.295 105 V C -0.025 176.101 176.094 0.053 0.000 1.029 105 V CA 0.224 62.551 62.300 0.045 0.000 0.874 105 V CB 1.001 32.831 31.823 0.012 0.000 0.985 105 V HN 0.867 nan 8.190 nan 0.000 0.438 106 G N 3.762 112.588 108.800 0.042 0.000 2.361 106 G HA2 0.264 4.224 3.960 -0.000 0.000 0.331 106 G HA3 0.264 4.224 3.960 -0.000 0.000 0.331 106 G C -0.451 174.466 174.900 0.028 0.000 1.324 106 G CA -0.181 44.941 45.100 0.035 0.000 0.984 106 G HN 1.581 nan 8.290 nan 0.000 0.586 107 T N 0.159 114.725 114.554 0.021 0.000 3.042 107 T HA 0.672 5.022 4.350 -0.000 0.000 0.356 107 T C -2.449 172.259 174.700 0.012 0.000 1.233 107 T CA -1.488 60.620 62.100 0.014 0.000 1.038 107 T CB 1.324 70.197 68.868 0.009 0.000 1.089 107 T HN 0.405 nan 8.240 nan 0.000 0.531 108 P HA 0.238 nan 4.420 nan 0.000 0.267 108 P C 0.957 178.258 177.300 0.002 0.000 1.200 108 P CA -0.303 62.800 63.100 0.006 0.000 0.772 108 P CB 0.445 32.143 31.700 -0.004 0.000 0.855 109 A N 3.196 126.017 122.820 0.002 0.000 2.121 109 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 109 A C 2.229 179.811 177.584 -0.003 0.000 1.154 109 A CA 1.842 53.879 52.037 0.001 0.000 0.679 109 A CB -1.443 17.558 19.000 0.003 0.000 0.795 109 A HN 0.648 nan 8.150 nan 0.000 0.458 110 G N -0.173 108.623 108.800 -0.007 0.000 2.414 110 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 110 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 110 G C 1.496 176.389 174.900 -0.011 0.000 1.188 110 G CA 1.200 46.293 45.100 -0.011 0.000 0.783 110 G HN 0.298 nan 8.290 nan 0.000 0.537 111 V N 0.990 120.897 119.914 -0.011 0.000 2.278 111 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 111 V C 2.934 179.023 176.094 -0.007 0.000 1.062 111 V CA 2.364 64.658 62.300 -0.010 0.000 1.038 111 V CB -0.590 31.228 31.823 -0.009 0.000 0.646 111 V HN 0.339 nan 8.190 nan 0.000 0.447 112 R N 0.252 120.750 120.500 -0.004 0.000 2.083 112 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 112 R C 2.020 178.318 176.300 -0.003 0.000 1.137 112 R CA 1.620 57.718 56.100 -0.003 0.000 0.951 112 R CB -0.521 29.778 30.300 -0.001 0.000 0.851 112 R HN 0.532 nan 8.270 nan 0.000 0.434 113 A N 0.384 123.201 122.820 -0.004 0.000 2.327 113 A HA 0.278 4.598 4.320 -0.000 0.000 0.228 113 A C 0.734 178.314 177.584 -0.006 0.000 1.275 113 A CA 0.447 52.481 52.037 -0.004 0.000 0.875 113 A CB -0.174 18.823 19.000 -0.004 0.000 0.925 113 A HN 0.444 nan 8.150 nan 0.000 0.493 114 G N -0.816 107.980 108.800 -0.007 0.000 2.370 114 G HA2 0.092 4.052 3.960 -0.000 0.000 0.295 114 G HA3 0.092 4.052 3.960 -0.000 0.000 0.295 114 G C 0.485 175.379 174.900 -0.011 0.000 1.045 114 G CA 0.357 45.451 45.100 -0.009 0.000 1.199 114 G HN 1.247 nan 8.290 nan 0.000 0.513 115 G N -1.704 107.088 108.800 -0.014 0.000 2.795 115 G HA2 0.835 4.795 3.960 -0.000 0.000 0.267 115 G HA3 0.835 4.795 3.960 -0.000 0.000 0.267 115 G C -0.468 174.419 174.900 -0.023 0.000 1.362 115 G CA -0.221 44.869 45.100 -0.017 0.000 1.048 115 G HN 1.070 nan 8.290 nan 0.000 0.547 116 V N 0.418 120.314 119.914 -0.029 0.000 2.487 116 V HA 0.284 4.404 4.120 -0.000 0.000 0.298 116 V C -0.397 175.666 176.094 -0.053 0.000 1.028 116 V CA -0.685 61.593 62.300 -0.037 0.000 0.860 116 V CB 1.571 33.373 31.823 -0.035 0.000 0.991 116 V HN 0.621 nan 8.190 nan 0.000 0.427 117 L N 5.606 126.793 121.223 -0.061 0.000 2.623 117 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 117 L C 0.243 177.039 176.870 -0.122 0.000 1.150 117 L CA 0.951 55.737 54.840 -0.089 0.000 0.965 117 L CB -0.296 41.713 42.059 -0.083 0.000 1.303 117 L HN 0.630 nan 8.230 nan 0.000 0.467 118 Q N 4.800 124.518 119.800 -0.137 0.000 2.230 118 Q HA 0.438 4.778 4.340 -0.000 0.000 0.253 118 Q C -0.644 175.198 176.000 -0.263 0.000 0.919 118 Q CA -0.259 55.450 55.803 -0.156 0.000 0.908 118 Q CB 2.039 30.713 28.738 -0.106 0.000 1.245 118 Q HN 0.802 nan 8.270 nan 0.000 0.437 119 E N 1.675 121.710 120.200 -0.276 0.000 2.390 119 E HA 0.412 4.762 4.350 -0.000 0.000 0.277 119 E C -0.418 176.080 176.600 -0.171 0.000 0.939 119 E CA -0.680 55.475 56.400 -0.407 0.000 0.769 119 E CB 1.176 30.468 29.700 -0.680 0.000 1.251 119 E HN 0.281 nan 8.360 nan 0.000 0.450 120 I N 0.030 120.569 120.570 -0.052 0.000 3.623 120 I HA 0.092 4.262 4.170 -0.000 0.000 0.253 120 I C 0.214 176.352 176.117 0.035 0.000 1.144 120 I CA 0.305 61.624 61.300 0.032 0.000 1.461 120 I CB -0.777 37.310 38.000 0.145 0.000 1.575 120 I HN 0.581 nan 8.210 nan 0.000 0.445 121 H N 2.204 121.365 119.070 0.151 0.000 2.680 121 H HA 0.376 4.932 4.556 -0.000 0.000 0.260 121 H C 0.626 176.109 175.328 0.259 0.000 1.328 121 H CA -0.096 56.054 56.048 0.170 0.000 1.269 121 H CB 0.435 30.263 29.762 0.110 0.000 1.446 121 H HN -0.013 nan 8.280 nan 0.000 0.527 122 R N 1.410 122.088 120.500 0.295 0.000 2.339 122 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 122 R C -0.546 175.853 176.300 0.164 0.000 1.018 122 R CA 0.527 56.806 56.100 0.299 0.000 1.036 122 R CB -0.068 30.364 30.300 0.220 0.000 0.899 122 R HN 0.615 nan 8.270 nan 0.000 0.473 123 D N -0.169 120.355 120.400 0.206 0.000 2.400 123 D HA 0.083 4.723 4.640 -0.000 0.000 0.197 123 D C -0.377 176.025 176.300 0.169 0.000 1.295 123 D CA -0.545 53.571 54.000 0.193 0.000 0.878 123 D CB -0.192 40.841 40.800 0.389 0.000 1.659 123 D HN 0.052 nan 8.370 nan 0.000 0.546 124 I N -1.294 119.301 120.570 0.041 0.000 2.499 124 I HA 0.512 4.682 4.170 -0.000 0.000 0.296 124 I C -0.187 175.789 176.117 -0.235 0.000 0.992 124 I CA -1.236 60.017 61.300 -0.079 0.000 1.297 124 I CB 1.600 39.554 38.000 -0.077 0.000 1.410 124 I HN 0.383 nan 8.210 nan 0.000 0.507 125 L N 7.037 128.012 121.223 -0.413 0.000 2.313 125 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 125 L C -0.422 176.348 176.870 -0.166 0.000 1.092 125 L CA -0.434 54.162 54.840 -0.407 0.000 0.831 125 L CB 0.926 42.681 42.059 -0.507 0.000 1.159 125 L HN 0.689 nan 8.230 nan 0.000 0.442 126 V N 1.595 121.459 119.914 -0.084 0.000 2.925 126 V HA 0.539 4.659 4.120 -0.000 0.000 0.311 126 V C -0.640 175.449 176.094 -0.009 0.000 1.104 126 V CA -1.260 61.014 62.300 -0.043 0.000 0.954 126 V CB 1.796 33.598 31.823 -0.035 0.000 1.022 126 V HN 0.674 nan 8.190 nan 0.000 0.427 127 K N 2.091 122.488 120.400 -0.005 0.000 2.298 127 K HA 0.772 5.092 4.320 -0.000 0.000 0.280 127 K C -0.930 175.680 176.600 0.016 0.000 1.032 127 K CA 0.001 56.295 56.287 0.012 0.000 0.958 127 K CB 1.201 33.706 32.500 0.009 0.000 0.978 127 K HN 1.120 nan 8.250 nan 0.000 0.472 128 V N 2.511 122.442 119.914 0.030 0.000 3.108 128 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 128 V C -1.060 175.056 176.094 0.037 0.000 1.436 128 V CA -0.678 61.638 62.300 0.027 0.000 1.001 128 V CB 2.133 33.971 31.823 0.023 0.000 1.141 128 V HN 0.934 nan 8.190 nan 0.000 0.443 129 S N 4.868 120.585 115.700 0.028 0.000 2.572 129 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 129 S C -1.614 173.006 174.600 0.033 0.000 1.341 129 S CA -0.102 58.116 58.200 0.030 0.000 1.043 129 S CB 1.338 64.549 63.200 0.019 0.000 0.887 129 S HN 0.717 nan 8.310 nan 0.000 0.516 130 P HA -0.033 nan 4.420 nan 0.000 0.219 130 P C 1.114 178.428 177.300 0.023 0.000 1.146 130 P CA 0.922 64.041 63.100 0.032 0.000 0.808 130 P CB 0.147 31.859 31.700 0.020 0.000 0.779 131 R N -0.970 119.539 120.500 0.015 0.000 2.075 131 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 131 R C 0.623 176.927 176.300 0.007 0.000 1.126 131 R CA 0.724 56.828 56.100 0.007 0.000 0.963 131 R CB -1.227 29.074 30.300 0.002 0.000 0.858 131 R HN 0.178 nan 8.270 nan 0.000 0.435 132 N N 1.337 120.043 118.700 0.009 0.000 2.416 132 N HA 0.049 4.789 4.740 -0.000 0.000 0.265 132 N C -0.481 175.039 175.510 0.017 0.000 1.195 132 N CA 0.438 53.491 53.050 0.004 0.000 0.943 132 N CB 0.494 38.981 38.487 0.001 0.000 1.115 132 N HN 0.179 nan 8.380 nan 0.000 0.481 133 I N 2.728 123.307 120.570 0.015 0.000 2.976 133 I HA 0.187 4.357 4.170 -0.000 0.000 0.328 133 I C -1.965 174.170 176.117 0.030 0.000 1.396 133 I CA -1.509 59.816 61.300 0.042 0.000 0.869 133 I CB 0.543 38.580 38.000 0.062 0.000 2.156 133 I HN 0.097 nan 8.210 nan 0.000 0.595 134 P HA 0.048 nan 4.420 nan 0.000 0.260 134 P C 0.525 177.809 177.300 -0.027 0.000 1.207 134 P CA 0.343 63.406 63.100 -0.060 0.000 0.780 134 P CB 0.875 32.529 31.700 -0.077 0.000 0.789 135 E N 2.071 122.254 120.200 -0.029 0.000 2.171 135 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 135 E C 0.475 177.205 176.600 0.216 0.000 0.997 135 E CA 1.365 57.855 56.400 0.150 0.000 0.810 135 E CB -0.228 29.571 29.700 0.165 0.000 0.738 135 E HN 0.660 nan 8.360 nan 0.000 0.467 136 F N -2.853 117.086 119.950 -0.018 0.000 2.978 136 F HA 0.457 4.984 4.527 -0.000 0.000 0.324 136 F C -1.750 174.005 175.800 -0.076 0.000 1.157 136 F CA -1.412 56.543 58.000 -0.074 0.000 0.879 136 F CB 0.732 39.679 39.000 -0.087 0.000 1.364 136 F HN -0.375 nan 8.300 nan 0.000 0.465 137 I N 1.393 122.061 120.570 0.162 0.000 2.406 137 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 137 I C -0.500 175.689 176.117 0.119 0.000 0.999 137 I CA -0.576 60.748 61.300 0.039 0.000 1.124 137 I CB 1.807 39.788 38.000 -0.032 0.000 1.289 137 I HN 0.535 nan 8.210 nan 0.000 0.441 138 E N 4.757 125.014 120.200 0.095 0.000 2.406 138 E HA 0.134 4.484 4.350 -0.000 0.000 0.258 138 E C -0.840 175.759 176.600 -0.003 0.000 1.043 138 E CA -0.022 56.434 56.400 0.092 0.000 0.929 138 E CB 0.677 30.418 29.700 0.069 0.000 0.969 138 E HN 0.273 nan 8.360 nan 0.000 0.462 139 V N 4.451 124.332 119.914 -0.055 0.000 2.364 139 V HA -0.010 4.110 4.120 -0.000 0.000 0.272 139 V C 0.399 176.496 176.094 0.004 0.000 1.036 139 V CA -0.567 61.683 62.300 -0.083 0.000 0.880 139 V CB 1.078 32.740 31.823 -0.268 0.000 0.991 139 V HN 0.652 nan 8.190 nan 0.000 0.460 140 D N 3.330 123.742 120.400 0.020 0.000 2.395 140 D HA -0.057 4.583 4.640 -0.000 0.000 0.250 140 D C 0.603 176.934 176.300 0.051 0.000 1.203 140 D CA -0.171 53.850 54.000 0.034 0.000 0.872 140 D CB 0.119 40.933 40.800 0.024 0.000 0.941 140 D HN 0.294 nan 8.370 nan 0.000 0.504 141 V N 0.340 120.305 119.914 0.085 0.000 2.416 141 V HA 0.089 4.209 4.120 -0.000 0.000 0.267 141 V C 0.262 176.395 176.094 0.065 0.000 1.007 141 V CA 0.826 63.184 62.300 0.098 0.000 1.102 141 V CB -0.024 31.907 31.823 0.180 0.000 1.035 141 V HN 0.374 nan 8.190 nan 0.000 0.473 142 S N 4.208 119.934 115.700 0.043 0.000 4.074 142 S HA 0.233 4.703 4.470 -0.000 0.000 0.220 142 S C 1.389 176.001 174.600 0.021 0.000 1.164 142 S CA 0.331 58.549 58.200 0.030 0.000 1.020 142 S CB 0.114 63.331 63.200 0.027 0.000 1.299 142 S HN 0.840 nan 8.310 nan 0.000 0.509 143 G N 2.418 111.231 108.800 0.021 0.000 3.340 143 G HA2 0.317 4.277 3.960 -0.000 0.000 0.240 143 G HA3 0.317 4.277 3.960 -0.000 0.000 0.240 143 G C -0.173 174.737 174.900 0.016 0.000 1.327 143 G CA 0.146 45.257 45.100 0.017 0.000 1.170 143 G HN 0.219 nan 8.290 nan 0.000 0.520 144 L N 1.193 122.425 121.223 0.014 0.000 2.264 144 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 144 L C 0.085 176.956 176.870 0.002 0.000 1.039 144 L CA -0.651 54.194 54.840 0.008 0.000 0.829 144 L CB 0.892 42.955 42.059 0.007 0.000 1.211 144 L HN 0.148 nan 8.230 nan 0.000 0.427 145 E N 3.295 123.497 120.200 0.002 0.000 2.312 145 E HA 0.328 4.678 4.350 -0.000 0.000 0.259 145 E C 0.039 176.636 176.600 -0.005 0.000 1.122 145 E CA -0.634 55.766 56.400 -0.000 0.000 0.922 145 E CB 1.002 30.704 29.700 0.003 0.000 1.109 145 E HN 0.423 nan 8.360 nan 0.000 0.442 146 I N 0.229 120.795 120.570 -0.007 0.000 2.742 146 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 146 I C 0.955 177.069 176.117 -0.006 0.000 1.186 146 I CA 0.760 62.054 61.300 -0.010 0.000 1.417 146 I CB -0.390 37.605 38.000 -0.009 0.000 1.377 146 I HN 0.667 nan 8.210 nan 0.000 0.556 147 G N 3.652 112.446 108.800 -0.009 0.000 2.213 147 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 147 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 147 G C -0.211 174.690 174.900 0.002 0.000 0.991 147 G CA 0.118 45.217 45.100 -0.002 0.000 0.629 147 G HN 0.728 nan 8.290 nan 0.000 0.517 148 D N 0.580 120.979 120.400 -0.002 0.000 2.348 148 D HA 0.713 5.353 4.640 -0.000 0.000 0.249 148 D C 0.152 176.437 176.300 -0.025 0.000 1.110 148 D CA 0.264 54.266 54.000 0.003 0.000 0.967 148 D CB 1.450 42.255 40.800 0.008 0.000 1.139 148 D HN 0.154 nan 8.370 nan 0.000 0.466 149 S N 0.124 115.799 115.700 -0.041 0.000 2.548 149 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 149 S C -0.987 173.456 174.600 -0.261 0.000 1.129 149 S CA -0.753 57.347 58.200 -0.168 0.000 0.931 149 S CB 1.220 64.275 63.200 -0.241 0.000 1.068 149 S HN 0.371 nan 8.310 nan 0.000 0.480 150 L N 3.528 124.607 121.223 -0.241 0.000 2.289 150 L HA 0.597 4.937 4.340 -0.000 0.000 0.285 150 L C -0.909 175.798 176.870 -0.272 0.000 1.049 150 L CA -0.292 54.457 54.840 -0.152 0.000 0.804 150 L CB 0.567 42.619 42.059 -0.012 0.000 1.195 150 L HN 0.767 nan 8.230 nan 0.000 0.428 151 H N 2.558 121.641 119.070 0.022 0.000 2.615 151 H HA 0.452 5.008 4.556 -0.000 0.000 0.346 151 H C 0.769 176.089 175.328 -0.014 0.000 1.200 151 H CA -0.039 56.011 56.048 0.003 0.000 1.264 151 H CB 1.632 31.392 29.762 -0.004 0.000 1.699 151 H HN 0.713 nan 8.280 nan 0.000 0.567 152 A N 0.449 123.323 122.820 0.090 0.000 1.972 152 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 152 A C 2.000 179.592 177.584 0.013 0.000 1.169 152 A CA 1.822 53.860 52.037 0.002 0.000 0.635 152 A CB -1.004 17.961 19.000 -0.057 0.000 0.810 152 A HN 0.693 nan 8.150 nan 0.000 0.446 153 S N -0.394 115.328 115.700 0.037 0.000 2.603 153 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 153 S C 0.086 174.702 174.600 0.027 0.000 0.972 153 S CA 0.802 59.012 58.200 0.016 0.000 0.935 153 S CB -0.155 63.044 63.200 -0.000 0.000 0.769 153 S HN 0.484 nan 8.310 nan 0.000 0.536 154 D N 1.319 121.749 120.400 0.050 0.000 2.738 154 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 154 D C -0.346 175.969 176.300 0.025 0.000 1.270 154 D CA -0.079 53.949 54.000 0.045 0.000 0.833 154 D CB 0.247 41.094 40.800 0.077 0.000 1.040 154 D HN 0.388 nan 8.370 nan 0.000 0.487 155 L N 0.428 121.656 121.223 0.009 0.000 2.334 155 L HA 0.349 4.689 4.340 -0.000 0.000 0.275 155 L C 0.589 177.452 176.870 -0.011 0.000 1.036 155 L CA -0.826 54.010 54.840 -0.007 0.000 0.807 155 L CB 2.018 44.064 42.059 -0.021 0.000 1.231 155 L HN -0.248 nan 8.230 nan 0.000 0.438 156 K N 3.233 123.623 120.400 -0.017 0.000 2.266 156 K HA 0.406 4.726 4.320 -0.000 0.000 0.274 156 K C -1.447 175.137 176.600 -0.027 0.000 1.090 156 K CA -0.650 55.626 56.287 -0.018 0.000 0.925 156 K CB 0.491 32.982 32.500 -0.015 0.000 1.225 156 K HN 0.338 nan 8.250 nan 0.000 0.458 157 L N 6.846 128.054 121.223 -0.025 0.000 2.265 157 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 157 L C -1.813 175.038 176.870 -0.031 0.000 1.058 157 L CA -1.772 53.050 54.840 -0.030 0.000 0.809 157 L CB 0.724 42.767 42.059 -0.026 0.000 1.179 157 L HN 0.622 nan 8.230 nan 0.000 0.429 158 P HA 0.157 nan 4.420 nan 0.000 0.266 158 P C -2.546 174.735 177.300 -0.032 0.000 1.195 158 P CA -1.047 62.027 63.100 -0.042 0.000 0.768 158 P CB -0.194 31.471 31.700 -0.057 0.000 0.838 159 P HA 0.014 nan 4.420 nan 0.000 0.267 159 P C 1.079 178.368 177.300 -0.019 0.000 1.195 159 P CA 1.191 64.278 63.100 -0.022 0.000 0.773 159 P CB -0.070 31.617 31.700 -0.021 0.000 0.837 160 G N -0.476 108.316 108.800 -0.013 0.000 2.148 160 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.254 160 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.254 160 G C -0.102 174.794 174.900 -0.007 0.000 0.981 160 G CA 0.128 45.223 45.100 -0.009 0.000 0.670 160 G HN 0.540 nan 8.290 nan 0.000 0.528 161 V N 0.117 120.024 119.914 -0.011 0.000 2.962 161 V HA 0.791 4.911 4.120 -0.000 0.000 0.313 161 V C -0.074 176.012 176.094 -0.013 0.000 1.099 161 V CA -0.368 61.925 62.300 -0.011 0.000 0.971 161 V CB 2.050 33.863 31.823 -0.017 0.000 1.028 161 V HN 0.659 nan 8.190 nan 0.000 0.430 162 E N 3.146 123.338 120.200 -0.013 0.000 2.343 162 E HA 0.652 5.002 4.350 -0.000 0.000 0.270 162 E C -0.875 175.711 176.600 -0.024 0.000 0.895 162 E CA -1.107 55.283 56.400 -0.017 0.000 0.767 162 E CB 2.341 32.034 29.700 -0.012 0.000 1.248 162 E HN 0.683 nan 8.360 nan 0.000 0.440 163 L N 0.122 121.327 121.223 -0.029 0.000 2.462 163 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 163 L C 0.207 177.052 176.870 -0.042 0.000 1.166 163 L CA -0.717 54.099 54.840 -0.041 0.000 0.964 163 L CB 0.250 42.283 42.059 -0.044 0.000 1.294 163 L HN 0.639 nan 8.230 nan 0.000 0.449 164 A N 4.793 127.587 122.820 -0.044 0.000 3.051 164 A HA 0.499 4.819 4.320 -0.000 0.000 0.257 164 A C 0.648 178.199 177.584 -0.055 0.000 1.785 164 A CA 0.314 52.326 52.037 -0.041 0.000 1.420 164 A CB -0.811 18.170 19.000 -0.033 0.000 1.063 164 A HN 0.848 nan 8.150 nan 0.000 0.630 165 V N -2.738 117.144 119.914 -0.054 0.000 3.870 165 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 165 V C 0.026 176.094 176.094 -0.043 0.000 1.501 165 V CA -0.054 62.209 62.300 -0.060 0.000 0.934 165 V CB 1.155 32.920 31.823 -0.097 0.000 1.140 165 V HN 0.683 nan 8.190 nan 0.000 0.476 166 S N 1.161 116.833 115.700 -0.047 0.000 2.528 166 S HA 0.533 5.003 4.470 -0.000 0.000 0.303 166 S C -2.576 172.003 174.600 -0.036 0.000 1.123 166 S CA -1.296 56.885 58.200 -0.032 0.000 1.138 166 S CB 0.531 63.719 63.200 -0.020 0.000 0.984 166 S HN 0.784 nan 8.310 nan 0.000 0.474 167 P HA 0.076 nan 4.420 nan 0.000 0.208 167 P C -0.007 177.278 177.300 -0.024 0.000 1.341 167 P CA 0.930 64.013 63.100 -0.028 0.000 1.235 167 P CB -0.283 31.402 31.700 -0.024 0.000 1.764 168 E N -0.346 119.845 120.200 -0.015 0.000 2.101 168 E HA -0.016 4.334 4.350 -0.000 0.000 0.121 168 E C -0.519 176.106 176.600 0.043 0.000 0.753 168 E CA -0.036 56.357 56.400 -0.013 0.000 1.358 168 E CB -0.906 28.765 29.700 -0.048 0.000 1.965 168 E HN 0.161 nan 8.360 nan 0.000 0.515 169 E N 1.039 121.249 120.200 0.016 0.000 2.229 169 E HA 0.307 4.657 4.350 -0.000 0.000 0.283 169 E C -0.287 176.323 176.600 0.017 0.000 1.030 169 E CA 0.070 56.463 56.400 -0.012 0.000 0.836 169 E CB 0.730 30.338 29.700 -0.153 0.000 1.068 169 E HN 0.223 nan 8.360 nan 0.000 0.401 170 T N 2.687 117.292 114.554 0.084 0.000 2.946 170 T HA -0.004 4.346 4.350 -0.000 0.000 0.312 170 T C 1.062 175.781 174.700 0.033 0.000 1.066 170 T CA -0.322 61.801 62.100 0.039 0.000 1.138 170 T CB 0.353 69.258 68.868 0.062 0.000 1.014 170 T HN 0.420 nan 8.240 nan 0.000 0.544 171 I N 1.219 121.792 120.570 0.005 0.000 3.565 171 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 171 I C 1.246 177.453 176.117 0.151 0.000 1.193 171 I CA 0.333 61.708 61.300 0.125 0.000 1.402 171 I CB -0.774 37.296 38.000 0.117 0.000 1.284 171 I HN 0.966 nan 8.210 nan 0.000 0.454 172 A N 0.084 122.915 122.820 0.018 0.000 2.586 172 A HA 0.885 5.205 4.320 -0.000 0.000 0.290 172 A C -1.398 176.127 177.584 -0.097 0.000 1.086 172 A CA 0.214 52.209 52.037 -0.071 0.000 0.665 172 A CB 1.396 20.330 19.000 -0.110 0.000 1.279 172 A HN 0.217 nan 8.150 nan 0.000 0.423 173 A N -1.099 121.656 122.820 -0.108 0.000 2.529 173 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 173 A C -1.631 175.907 177.584 -0.076 0.000 1.205 173 A CA -0.067 51.921 52.037 -0.082 0.000 0.671 173 A CB 0.909 19.871 19.000 -0.064 0.000 1.301 173 A HN 1.792 nan 8.150 nan 0.000 0.450 174 V N 1.480 121.361 119.914 -0.053 0.000 2.658 174 V HA 0.398 4.518 4.120 -0.000 0.000 0.259 174 V C 0.034 176.108 176.094 -0.033 0.000 0.933 174 V CA -0.254 62.019 62.300 -0.045 0.000 0.871 174 V CB 0.308 32.110 31.823 -0.035 0.000 1.062 174 V HN 1.244 nan 8.190 nan 0.000 0.479 175 V N 2.167 122.060 119.914 -0.035 0.000 3.264 175 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 175 V C -2.197 173.884 176.094 -0.022 0.000 1.086 175 V CA -1.727 60.557 62.300 -0.025 0.000 1.090 175 V CB 0.749 32.557 31.823 -0.026 0.000 1.112 175 V HN 0.545 nan 8.190 nan 0.000 0.472 176 P HA 0.425 nan 4.420 nan 0.000 0.278 176 P C -2.416 174.875 177.300 -0.014 0.000 1.258 176 P CA -1.454 61.638 63.100 -0.014 0.000 0.811 176 P CB -0.114 31.580 31.700 -0.010 0.000 1.063 177 P HA 0.027 nan 4.420 nan 0.000 0.310 177 P C 0.117 177.411 177.300 -0.010 0.000 1.309 177 P CA 0.456 63.548 63.100 -0.012 0.000 0.753 177 P CB 0.593 32.287 31.700 -0.011 0.000 1.491 178 E N -3.253 116.941 120.200 -0.009 0.000 2.552 178 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 178 E C 0.869 177.465 176.600 -0.006 0.000 0.970 178 E CA -0.303 56.093 56.400 -0.008 0.000 1.571 178 E CB -0.795 28.901 29.700 -0.008 0.000 2.223 178 E HN 0.131 nan 8.360 nan 0.000 1.018 179 D N 2.454 122.850 120.400 -0.006 0.000 1.390 179 D HA -0.186 4.454 4.640 -0.000 0.000 0.331 179 D C 2.063 178.361 176.300 -0.004 0.000 1.425 179 D CA 2.649 56.646 54.000 -0.005 0.000 1.163 179 D CB -0.177 40.620 40.800 -0.005 0.000 2.244 179 D HN 0.034 nan 8.370 nan 0.000 0.709 180 V N -0.356 119.555 119.914 -0.004 0.000 2.220 180 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 180 V C 2.310 178.402 176.094 -0.003 0.000 1.053 180 V CA 2.552 64.850 62.300 -0.003 0.000 1.019 180 V CB -1.190 30.631 31.823 -0.003 0.000 0.646 180 V HN 0.351 nan 8.190 nan 0.000 0.455 181 E N 0.617 120.815 120.200 -0.003 0.000 2.086 181 E HA -0.278 4.072 4.350 -0.000 0.000 0.205 181 E C 2.209 178.807 176.600 -0.003 0.000 1.027 181 E CA 2.404 58.803 56.400 -0.003 0.000 0.830 181 E CB -0.429 29.270 29.700 -0.003 0.000 0.751 181 E HN 0.752 nan 8.360 nan 0.000 0.456 182 K N 0.466 120.865 120.400 -0.003 0.000 1.969 182 K HA -0.130 4.190 4.320 -0.000 0.000 0.216 182 K C 2.528 179.126 176.600 -0.003 0.000 1.048 182 K CA 1.117 57.403 56.287 -0.003 0.000 0.948 182 K CB -0.514 31.984 32.500 -0.004 0.000 0.726 182 K HN 0.045 nan 8.250 nan 0.000 0.442 183 L N 0.759 121.980 121.223 -0.003 0.000 1.965 183 L HA -0.325 4.015 4.340 -0.000 0.000 0.226 183 L C 2.670 179.539 176.870 -0.002 0.000 1.083 183 L CA 1.681 56.519 54.840 -0.003 0.000 0.790 183 L CB -0.749 41.309 42.059 -0.003 0.000 0.898 183 L HN 0.356 nan 8.230 nan 0.000 0.439 184 A N -0.507 122.311 122.820 -0.002 0.000 1.948 184 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 184 A C 2.131 179.714 177.584 -0.001 0.000 1.177 184 A CA 2.301 54.337 52.037 -0.002 0.000 0.636 184 A CB -0.566 18.433 19.000 -0.002 0.000 0.815 184 A HN 0.537 nan 8.150 nan 0.000 0.449 185 E N -0.084 120.115 120.200 -0.002 0.000 2.230 185 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 185 E C 1.792 178.391 176.600 -0.001 0.000 0.987 185 E CA 1.324 57.723 56.400 -0.001 0.000 0.841 185 E CB -0.226 29.473 29.700 -0.001 0.000 0.783 185 E HN 0.706 nan 8.360 nan 0.000 0.481 186 E N 0.020 120.219 120.200 -0.001 0.000 2.046 186 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 186 E C 2.042 178.641 176.600 -0.001 0.000 0.982 186 E CA 0.924 57.323 56.400 -0.001 0.000 0.800 186 E CB -0.214 29.485 29.700 -0.002 0.000 0.756 186 E HN 0.366 nan 8.360 nan 0.000 0.449 187 A N 1.186 124.005 122.820 -0.001 0.000 1.978 187 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 187 A C 2.238 179.822 177.584 -0.001 0.000 1.170 187 A CA 1.841 53.877 52.037 -0.001 0.000 0.636 187 A CB -0.430 18.569 19.000 -0.001 0.000 0.810 187 A HN 0.294 nan 8.150 nan 0.000 0.448 188 A N -1.559 121.260 122.820 -0.001 0.000 2.147 188 A HA 0.574 4.894 4.320 -0.000 0.000 0.211 188 A C 1.673 179.256 177.584 -0.001 0.000 1.160 188 A CA 1.016 53.052 52.037 -0.001 0.000 0.781 188 A CB -0.166 18.834 19.000 -0.001 0.000 0.842 188 A HN 1.072 nan 8.150 nan 0.000 0.475 189 A N -0.096 122.724 122.820 -0.001 0.000 2.713 189 A HA 0.543 4.863 4.320 -0.000 0.000 0.296 189 A C 0.112 177.696 177.584 -0.000 0.000 1.255 189 A CA -0.281 51.756 52.037 -0.000 0.000 0.955 189 A CB 0.047 19.047 19.000 -0.000 0.000 1.149 189 A HN 0.435 nan 8.150 nan 0.000 0.538 190 E N 0.000 120.200 120.200 -0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440